1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

C17H22FN3O3 — CID 122014966

IUPAC1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCC2CCN(c3ccccc3F)C2)C1
InChIInChI=1S/C17H22FN3O3/c18-14-3-1-2-4-15(14)20-7-5-12(10-20)9-19-17(24)21-8-6-13(11-21)16(22)23/h1-4,12-13H,5-11H2,(H,19,24)(H,22,23)
InChIKeyQZXMBJVFCZYQLK-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.77
Rot. Bonds4

About 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122014966) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122014966
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NCC2CCN(c3ccccc3F)C2)C1
InChIInChI=1S/C17H22FN3O3/c18-14-3-1-2-4-15(14)20-7-5-12(10-20)9-19-17(24)21-8-6-13(11-21)16(22)23/h1-4,12-13H,5-11H2,(H,19,24)(H,22,23)
InChIKeyQZXMBJVFCZYQLK-UHFFFAOYSA-N
XLogP1.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-hydroxypropanamide
CID 91790346
4-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]butanoic acid
CID 122014965
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 125143348
N-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 91791304
1-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 56819732
4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 86876609
1-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122015491
1-[(1-ethylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032278
1-[(2-phenylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016810
4-methoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboxamide
CID 122559036
4-(azepan-1-ylmethyl)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 52536649
1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 60855267

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 122014966) is 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NCC2CCN(c3ccccc3F)C2)C1.
What is the InChIKey of 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QZXMBJVFCZYQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O3/c18-14-3-1-2-4-15(14)20-7-5-12(10-20)9-19-17(24)21-8-6-13(11-21)16(22)23/h1-4,12-13H,5-11H2,(H,19,24)(H,22,23).
What are the key properties of 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.38 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-fluorophenyl)pyrrolidin-3-yl]methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122014966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).